2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione

C37H27BrO5 — CID 23907794

About 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione

2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione (PubChem CID 23907794) has the molecular formula C37H27BrO5 and a molecular weight of 631.52 g/mol. Its IUPAC name is 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione
• PubChem CID: 23907794
• Molecular Formula: C37H27BrO5
• Molecular Weight: 631.52 g/mol
• Exact Mass: 630.10
• IUPAC Name: 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione
• SMILES: COc1ccc(C(=O)C(C(=O)c2ccc(-c3ccccc3)cc2)C2c3ccccc3OC2C(=O)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C37H27BrO5/c1-42-29-21-17-26(18-22-29)35(40)33(34(39)25-13-11-24(12-14-25)23-7-3-2-4-8-23)32-30-9-5-6-10-31(30)43-37(32)36(41)27-15-19-28(38)20-16-27/h2-22,32-33,37H,1H3
• InChIKey: WCFXAOIIPPVKFK-UHFFFAOYSA-N
• XLogP: 8.23
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.52
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?

The IUPAC name of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione (CID 23907794) is 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione.

What is the SMILES notation for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?

The canonical SMILES for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione is COc1ccc(C(=O)C(C(=O)c2ccc(-c3ccccc3)cc2)C2c3ccccc3OC2C(=O)c2ccc(Br)cc2)cc1.

What is the InChIKey of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?

The InChIKey is WCFXAOIIPPVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BrO5/c1-42-29-21-17-26(18-22-29)35(40)33(34(39)25-13-11-24(12-14-25)23-7-3-2-4-8-23)32-30-9-5-6-10-31(30)43-37(32)36(41)27-15-19-28(38)20-16-27/h2-22,32-33,37H,1H3.

What are the key properties of 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione?

2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione has a molecular weight of 631.52 g/mol, XLogP of 8.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione is sourced from PubChem (CID 23907794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).